[ase-users] Embedded GW calculations with ASE and GPAW

[marc.barbry at mailoo.org]

Dear ASE and GPAW communities,



I am interested into calculating the energy level of organic molecules, taking into account the environment via QM/MM calculations. I went through the ASE tutorial on QM/MM method and the associated papers and it looks like what I would need. However, the ASE implementation seems to focus on water molecule. Is it possible to run QM/MM calculations for another environment than water? Where could I find some examples?



Furthermore, I would rather use GW to get the energy level and not only DFT. Is it possible to use the embedded method with the GW module of GPAW?



If you know other software that can perform embedded GW calculations I would be curious to learn about it. I know that the programs Votca and Fiesta provide such method, but they do not come with tutorials or are not open-source.



Thanks in advance,

Marc Barbry


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